N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride

C23H29ClF3N5 — CID 171668772

IUPACN-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
SMILESCCN(Cc1ccccc1)C(c1cccc(C(F)(F)F)c1)c1nnnn1C(C)(C)CC.Cl
InChIInChI=1S/C23H28F3N5.ClH/c1-5-22(3,4)31-21(27-28-29-31)20(18-13-10-14-19(15-18)23(24,25)26)30(6-2)16-17-11-8-7-9-12-17;/h7-15,20H,5-6,16H2,1-4H3;1H
InChIKeyBFANSTYHEMLHAM-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.87
Rot. Bonds8

About N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride

N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride (PubChem CID 171668772) has the molecular formula C23H29ClF3N5 and a molecular weight of 467.97 g/mol. Its IUPAC name is N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
PubChem CID171668772
Molecular FormulaC23H29ClF3N5
Molecular Weight467.97 g/mol
Exact Mass467.21
IUPAC NameN-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
SMILESCCN(Cc1ccccc1)C(c1cccc(C(F)(F)F)c1)c1nnnn1C(C)(C)CC.Cl
InChIInChI=1S/C23H28F3N5.ClH/c1-5-22(3,4)31-21(27-28-29-31)20(18-13-10-14-19(15-18)23(24,25)26)30(6-2)16-17-11-8-7-9-12-17;/h7-15,20H,5-6,16H2,1-4H3;1H
InChIKeyBFANSTYHEMLHAM-UHFFFAOYSA-N
XLogP5.87
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 98113356
N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229311
1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229356
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437299
3-[(R)-[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160440
3-[[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183373
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 40593730
1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
CID 11656699
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride (CID 171668772) is N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride is CCN(Cc1ccccc1)C(c1cccc(C(F)(F)F)c1)c1nnnn1C(C)(C)CC.Cl.
What is the InChIKey of N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is BFANSTYHEMLHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5.ClH/c1-5-22(3,4)31-21(27-28-29-31)20(18-13-10-14-19(15-18)23(24,25)26)30(6-2)16-17-11-8-7-9-12-17;/h7-15,20H,5-6,16H2,1-4H3;1H.
What are the key properties of N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride?
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 467.97 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 171668772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).